ethyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate

C22H19N5O4 — CID 3243713

IUPACethyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O
InChIInChI=1S/C22H19N5O4/c1-2-31-22(30)16-10-6-7-11-18(16)25-19(28)13-26-14-23-20-17(21(26)29)12-24-27(20)15-8-4-3-5-9-15/h3-12,14H,2,13H2,1H3,(H,25,28)
InChIKeyWECJUFGLQJQXMV-UHFFFAOYSA-N
MW417.43 g/mol
LogP2.40
Rot. Bonds6

About ethyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate

ethyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate (PubChem CID 3243713) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is ethyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate
PubChem CID3243713
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC Nameethyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O
InChIInChI=1S/C22H19N5O4/c1-2-31-22(30)16-10-6-7-11-18(16)25-19(28)13-26-14-23-20-17(21(26)29)12-24-27(20)15-8-4-3-5-9-15/h3-12,14H,2,13H2,1H3,(H,25,28)
InChIKeyWECJUFGLQJQXMV-UHFFFAOYSA-N
XLogP2.40
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate (CID 3243713) is ethyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O.
What is the InChIKey of ethyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate?
The InChIKey is WECJUFGLQJQXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4/c1-2-31-22(30)16-10-6-7-11-18(16)25-19(28)13-26-14-23-20-17(21(26)29)12-24-27(20)15-8-4-3-5-9-15/h3-12,14H,2,13H2,1H3,(H,25,28).
What are the key properties of ethyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate?
ethyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate has a molecular weight of 417.43 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate is sourced from PubChem (CID 3243713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).